Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI2 More Azaphilic than Oxophilic.

Abstract

It has been recently shown that SmI2 is more azaphilic than oxophilic. Density functional theory calculations reveal that coordination of 1-3 molecules of ethylenediamine is more exothermic by up to 10 kcal/mol than coordination of the corresponding number of ethylene glycol molecules. Taking into account also hydrogen bonds between ligands and tetrahydrofuran doubles this preference. The intrinsic affinity parallels the order of basicity. The cooperativity with the hydrogen bonding makes SmI2 more azaphilic than oxophilic.